Information card for entry 1519594

Structure parameters

• Formula: C14 H20 O5
• Calculated formula: C14 H20 O5
• SMILES: c12ccccc1OCCOCCOCCOCCO2
• Title of publication: 6,7,9,10,12,13,15,16-Octahydro-benzo-1,4,7,10,13-pentaoxacyclopentadecin
• Authors of publication: Rousay, Esther; Frey, Jeremy G.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 145
• a: 16.4963 ± 0.0018 Å
• b: 8.325 ± 0.003 Å
• c: 20.061 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2755 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No